REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3ilc_1_A DATA FIRST_RESID 0 DATA SEQUENCE HMSQSNRELV VDFLSYKLSQ KGYSWSQFSX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXPMAAVKQA LREAGDEFEL DATA SEQUENCE RARRAFSDLT SQLHITPGTA YQSFEQVVNE LFRDGVNWGR IVAFFSFGGA DATA SEQUENCE LCVESVDKEM QVLVSRIASW MATYLNDHLE PWIQENGGWD TFVDLYG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.358 175.328 0.050 0.000 0.993 0 H CA 0.000 56.069 56.048 0.034 0.000 1.023 0 H CB 0.000 29.780 29.762 0.030 0.000 1.292 1 M N 1.834 121.683 119.600 0.415 0.000 2.202 1 M HA -0.083 4.389 4.480 -0.014 0.000 0.262 1 M C 1.602 177.872 176.300 -0.050 0.000 1.063 1 M CA 2.012 57.418 55.300 0.176 0.000 1.097 1 M CB -0.429 32.290 32.600 0.199 0.000 1.382 1 M HN 0.488 nan 8.290 nan 0.000 0.413 2 S N -0.276 115.106 115.700 -0.530 0.000 2.368 2 S HA -0.185 4.277 4.470 -0.014 0.000 0.225 2 S C 1.766 176.268 174.600 -0.163 0.000 1.030 2 S CA 1.427 59.338 58.200 -0.481 0.000 0.999 2 S CB -0.373 62.296 63.200 -0.885 0.000 0.844 2 S HN 0.583 nan 8.310 nan 0.000 0.459 3 Q N 1.717 121.480 119.800 -0.062 0.000 2.084 3 Q HA 0.009 4.341 4.340 -0.014 0.000 0.202 3 Q C 2.170 178.184 176.000 0.022 0.000 0.978 3 Q CA 1.801 57.618 55.803 0.023 0.000 0.844 3 Q CB -0.814 27.973 28.738 0.082 0.000 0.898 3 Q HN 0.368 nan 8.270 nan 0.000 0.426 4 S N 0.601 116.323 115.700 0.037 0.000 2.370 4 S HA -0.117 4.344 4.470 -0.014 0.000 0.226 4 S C 1.609 176.213 174.600 0.007 0.000 1.033 4 S CA 1.273 59.486 58.200 0.022 0.000 1.011 4 S CB -0.342 62.893 63.200 0.058 0.000 0.852 4 S HN 0.478 nan 8.310 nan 0.000 0.457 5 N N 0.917 119.651 118.700 0.058 0.000 2.188 5 N HA -0.058 4.674 4.740 -0.014 0.000 0.184 5 N C 1.784 177.348 175.510 0.091 0.000 1.018 5 N CA 0.869 53.990 53.050 0.118 0.000 0.858 5 N CB -0.331 38.266 38.487 0.184 0.000 0.989 5 N HN 0.309 nan 8.380 nan 0.000 0.426 6 R N 1.685 122.212 120.500 0.046 0.000 2.092 6 R HA 0.021 4.353 4.340 -0.014 0.000 0.231 6 R C 1.700 178.004 176.300 0.008 0.000 1.119 6 R CA 1.359 57.479 56.100 0.034 0.000 0.970 6 R CB -0.271 30.041 30.300 0.019 0.000 0.864 6 R HN 0.269 nan 8.270 nan 0.000 0.440 7 E N 0.305 120.502 120.200 -0.006 0.000 2.077 7 E HA -0.181 4.161 4.350 -0.014 0.000 0.193 7 E C 2.013 178.580 176.600 -0.054 0.000 0.989 7 E CA 1.511 57.891 56.400 -0.035 0.000 0.800 7 E CB -0.175 29.502 29.700 -0.039 0.000 0.746 7 E HN 0.343 nan 8.360 nan 0.000 0.452 8 L N 0.577 121.760 121.223 -0.067 0.000 1.989 8 L HA -0.235 4.097 4.340 -0.014 0.000 0.211 8 L C 2.554 179.484 176.870 0.099 0.000 1.071 8 L CA 0.991 55.771 54.840 -0.101 0.000 0.749 8 L CB -0.603 41.312 42.059 -0.239 0.000 0.890 8 L HN 0.060 nan 8.230 nan 0.000 0.431 9 V N -0.576 119.465 119.914 0.212 0.000 2.231 9 V HA -0.309 3.803 4.120 -0.014 0.000 0.248 9 V C 2.407 178.516 176.094 0.024 0.000 1.054 9 V CA 1.952 64.387 62.300 0.225 0.000 1.015 9 V CB -0.466 31.412 31.823 0.091 0.000 0.638 9 V HN 0.220 nan 8.190 nan 0.000 0.444 10 V N 0.429 120.255 119.914 -0.146 0.000 2.469 10 V HA -0.305 3.806 4.120 -0.014 0.000 0.251 10 V C 2.245 178.203 176.094 -0.226 0.000 1.064 10 V CA 2.434 64.497 62.300 -0.394 0.000 1.066 10 V CB -0.729 30.884 31.823 -0.351 0.000 0.667 10 V HN 0.715 nan 8.190 nan 0.000 0.461 11 D N -0.754 119.593 120.400 -0.088 0.000 2.123 11 D HA -0.204 4.428 4.640 -0.014 0.000 0.200 11 D C 1.916 178.210 176.300 -0.010 0.000 0.976 11 D CA 1.125 55.084 54.000 -0.069 0.000 0.831 11 D CB -0.127 40.617 40.800 -0.092 0.000 0.974 11 D HN 0.376 nan 8.370 nan 0.000 0.469 12 F N 0.641 120.550 119.950 -0.069 0.000 2.128 12 F HA 0.035 4.554 4.527 -0.013 0.000 0.295 12 F C 1.806 177.665 175.800 0.099 0.000 1.100 12 F CA 1.120 59.123 58.000 0.005 0.000 1.260 12 F CB -0.212 38.813 39.000 0.042 0.000 1.009 12 F HN -0.027 nan 8.300 nan 0.000 0.476 13 L N -0.650 120.739 121.223 0.277 0.000 2.056 13 L HA -0.207 4.125 4.340 -0.014 0.000 0.207 13 L C 2.518 179.458 176.870 0.116 0.000 1.078 13 L CA 1.388 56.333 54.840 0.175 0.000 0.749 13 L CB -1.085 41.011 42.059 0.062 0.000 0.901 13 L HN 0.058 nan 8.230 nan 0.000 0.433 14 S N -0.878 114.856 115.700 0.057 0.000 2.370 14 S HA -0.252 4.209 4.470 -0.014 0.000 0.226 14 S C 1.878 176.491 174.600 0.022 0.000 1.033 14 S CA 1.465 59.747 58.200 0.136 0.000 1.011 14 S CB -0.476 62.752 63.200 0.047 0.000 0.852 14 S HN 0.421 nan 8.310 nan 0.000 0.457 15 Y N 2.507 122.698 120.300 -0.181 0.000 2.145 15 Y HA -0.174 4.367 4.550 -0.015 0.000 0.286 15 Y C 2.317 178.107 175.900 -0.184 0.000 1.145 15 Y CA 1.951 59.909 58.100 -0.237 0.000 1.148 15 Y CB -0.359 37.904 38.460 -0.328 0.000 0.981 15 Y HN 0.010 nan 8.280 nan 0.000 0.507 16 K N 0.524 120.828 120.400 -0.160 0.000 2.057 16 K HA -0.111 4.200 4.320 -0.014 0.000 0.207 16 K C 2.038 178.622 176.600 -0.027 0.000 1.049 16 K CA 1.820 58.013 56.287 -0.157 0.000 0.931 16 K CB -0.699 31.777 32.500 -0.039 0.000 0.714 16 K HN 0.479 nan 8.250 nan 0.000 0.440 17 L N 0.039 121.316 121.223 0.091 0.000 2.017 17 L HA -0.193 4.139 4.340 -0.014 0.000 0.208 17 L C 2.524 179.563 176.870 0.282 0.000 1.073 17 L CA 1.683 56.669 54.840 0.244 0.000 0.745 17 L CB -0.748 41.510 42.059 0.332 0.000 0.894 17 L HN 0.303 nan 8.230 nan 0.000 0.432 18 S N -0.529 115.286 115.700 0.192 0.000 2.353 18 S HA -0.331 4.131 4.470 -0.014 0.000 0.222 18 S C 2.039 176.637 174.600 -0.003 0.000 1.035 18 S CA 1.985 60.271 58.200 0.144 0.000 1.025 18 S CB -0.292 62.766 63.200 -0.238 0.000 0.902 18 S HN 0.474 nan 8.310 nan 0.000 0.440 19 Q N -0.014 119.665 119.800 -0.200 0.000 2.112 19 Q HA -0.141 4.191 4.340 -0.014 0.000 0.206 19 Q C 1.174 177.132 176.000 -0.071 0.000 0.987 19 Q CA 1.403 57.063 55.803 -0.239 0.000 0.858 19 Q CB -0.065 28.392 28.738 -0.469 0.000 0.905 19 Q HN 0.339 nan 8.270 nan 0.000 0.420 20 K N -1.200 119.224 120.400 0.040 0.000 2.417 20 K HA 0.137 4.448 4.320 -0.014 0.000 0.196 20 K C 0.794 177.415 176.600 0.035 0.000 1.023 20 K CA 0.759 57.121 56.287 0.126 0.000 1.122 20 K CB 0.968 33.655 32.500 0.311 0.000 0.850 20 K HN 0.440 nan 8.250 nan 0.000 0.521 21 G N 0.697 109.489 108.800 -0.012 0.000 2.163 21 G HA2 -0.253 3.699 3.960 -0.014 0.000 0.213 21 G HA3 -0.253 3.699 3.960 -0.014 0.000 0.213 21 G C -0.272 174.434 174.900 -0.323 0.000 0.991 21 G CA -0.272 44.714 45.100 -0.190 0.000 0.653 21 G HN 0.233 nan 8.290 nan 0.000 0.518 22 Y N 0.526 120.866 120.300 0.067 0.000 2.545 22 Y HA 0.753 5.295 4.550 -0.013 0.000 0.324 22 Y C 0.986 176.913 175.900 0.046 0.000 1.220 22 Y CA -0.192 57.934 58.100 0.043 0.000 1.290 22 Y CB 1.427 39.919 38.460 0.053 0.000 1.355 22 Y HN 0.146 nan 8.280 nan 0.000 0.516 23 S N 0.445 116.203 115.700 0.097 0.000 2.586 23 S HA 0.182 4.643 4.470 -0.014 0.000 0.274 23 S C -0.405 174.190 174.600 -0.009 0.000 1.281 23 S CA -0.650 57.415 58.200 -0.224 0.000 1.035 23 S CB 0.156 63.191 63.200 -0.275 0.000 0.962 23 S HN 0.702 nan 8.310 nan 0.000 0.512 24 W N 2.565 123.907 121.300 0.069 0.000 2.818 24 W HA 0.513 5.165 4.660 -0.015 0.000 0.403 24 W C 0.861 177.401 176.519 0.036 0.000 0.991 24 W CA -0.546 56.872 57.345 0.123 0.000 1.925 24 W CB -0.866 28.704 29.460 0.184 0.000 1.166 24 W HN 0.494 nan 8.180 nan 0.000 0.605 25 S N 1.191 116.663 115.700 -0.380 0.000 2.474 25 S HA -0.211 4.251 4.470 -0.014 0.000 0.235 25 S C 1.659 176.131 174.600 -0.212 0.000 0.997 25 S CA 1.581 59.599 58.200 -0.303 0.000 0.949 25 S CB -0.070 62.919 63.200 -0.353 0.000 0.766 25 S HN 0.385 nan 8.310 nan 0.000 0.517 26 Q N 0.207 119.790 119.800 -0.362 0.000 2.308 26 Q HA -0.025 4.306 4.340 -0.014 0.000 0.209 26 Q C -0.405 175.266 176.000 -0.549 0.000 0.985 26 Q CA 0.917 56.392 55.803 -0.548 0.000 0.881 26 Q CB -0.214 28.005 28.738 -0.864 0.000 0.917 26 Q HN 0.468 nan 8.270 nan 0.000 0.443 27 F N -0.329 119.673 119.950 0.086 0.000 2.495 27 F HA 0.597 5.116 4.527 -0.014 0.000 0.327 27 F C 0.281 176.172 175.800 0.151 0.000 1.103 27 F CA -1.019 57.048 58.000 0.111 0.000 0.949 27 F CB 1.805 40.886 39.000 0.134 0.000 1.142 27 F HN -0.170 nan 8.300 nan 0.000 0.457 83 M N 1.876 121.460 119.600 -0.027 0.000 2.106 83 M HA -0.142 4.330 4.480 -0.014 0.000 0.259 83 M C 1.812 178.059 176.300 -0.089 0.000 1.068 83 M CA 2.686 57.942 55.300 -0.074 0.000 1.100 83 M CB -0.441 32.117 32.600 -0.071 0.000 1.351 83 M HN 0.579 nan 8.290 nan 0.000 0.404 84 A N -0.533 122.251 122.820 -0.060 0.000 1.908 84 A HA -0.074 4.238 4.320 -0.014 0.000 0.218 84 A C 2.298 179.844 177.584 -0.064 0.000 1.181 84 A CA 2.144 54.142 52.037 -0.064 0.000 0.627 84 A CB -1.354 17.620 19.000 -0.043 0.000 0.818 84 A HN 0.637 nan 8.150 nan 0.000 0.445 85 A N -0.897 121.900 122.820 -0.039 0.000 1.968 85 A HA 0.151 4.463 4.320 -0.014 0.000 0.217 85 A C 2.171 179.747 177.584 -0.014 0.000 1.169 85 A CA 1.439 53.465 52.037 -0.020 0.000 0.638 85 A CB -0.608 18.395 19.000 0.005 0.000 0.812 85 A HN 0.343 nan 8.150 nan 0.000 0.446 86 V N 0.261 120.149 119.914 -0.043 0.000 2.307 86 V HA -0.253 3.859 4.120 -0.014 0.000 0.245 86 V C 2.382 178.358 176.094 -0.198 0.000 1.045 86 V CA 2.254 64.503 62.300 -0.086 0.000 1.024 86 V CB -0.702 30.983 31.823 -0.230 0.000 0.651 86 V HN 0.532 nan 8.190 nan 0.000 0.449 87 K N -0.068 120.194 120.400 -0.230 0.000 2.044 87 K HA -0.307 4.005 4.320 -0.014 0.000 0.210 87 K C 2.293 178.765 176.600 -0.214 0.000 1.049 87 K CA 2.072 58.213 56.287 -0.244 0.000 0.927 87 K CB -0.251 32.128 32.500 -0.201 0.000 0.713 87 K HN 0.346 nan 8.250 nan 0.000 0.443 88 Q N 0.705 120.415 119.800 -0.150 0.000 2.079 88 Q HA -0.064 4.267 4.340 -0.014 0.000 0.200 88 Q C 1.896 177.845 176.000 -0.086 0.000 0.974 88 Q CA 1.842 57.561 55.803 -0.140 0.000 0.840 88 Q CB -0.250 28.437 28.738 -0.084 0.000 0.898 88 Q HN 0.312 nan 8.270 nan 0.000 0.430 89 A N -0.026 122.794 122.820 0.000 0.000 1.930 89 A HA -0.117 4.194 4.320 -0.014 0.000 0.217 89 A C 1.981 179.669 177.584 0.173 0.000 1.175 89 A CA 1.407 53.503 52.037 0.099 0.000 0.627 89 A CB -0.751 18.352 19.000 0.171 0.000 0.815 89 A HN 0.454 nan 8.150 nan 0.000 0.443 90 L N -0.106 121.187 121.223 0.115 0.000 2.056 90 L HA -0.081 4.250 4.340 -0.014 0.000 0.207 90 L C 2.466 179.368 176.870 0.053 0.000 1.078 90 L CA 1.738 56.577 54.840 -0.002 0.000 0.749 90 L CB -0.604 41.198 42.059 -0.428 0.000 0.901 90 L HN 0.349 nan 8.230 nan 0.000 0.433 91 R N -0.395 120.004 120.500 -0.169 0.000 2.080 91 R HA -0.194 4.138 4.340 -0.014 0.000 0.236 91 R C 2.148 178.343 176.300 -0.175 0.000 1.137 91 R CA 1.975 57.780 56.100 -0.491 0.000 0.943 91 R CB -0.488 29.131 30.300 -1.135 0.000 0.846 91 R HN 0.486 nan 8.270 nan 0.000 0.431 92 E N 0.324 120.478 120.200 -0.076 0.000 2.110 92 E HA -0.154 4.188 4.350 -0.014 0.000 0.193 92 E C 2.048 178.748 176.600 0.167 0.000 0.988 92 E CA 1.081 57.514 56.400 0.055 0.000 0.804 92 E CB -0.088 29.642 29.700 0.049 0.000 0.745 92 E HN 0.385 nan 8.360 nan 0.000 0.458 93 A N 1.056 123.997 122.820 0.202 0.000 1.930 93 A HA -0.082 4.230 4.320 -0.014 0.000 0.217 93 A C 2.388 180.195 177.584 0.371 0.000 1.175 93 A CA 1.597 53.808 52.037 0.289 0.000 0.627 93 A CB -1.032 18.056 19.000 0.147 0.000 0.815 93 A HN 0.361 nan 8.150 nan 0.000 0.443 94 G N -0.067 108.986 108.800 0.422 0.000 2.421 94 G HA2 -0.242 3.709 3.960 -0.014 0.000 0.216 94 G HA3 -0.242 3.709 3.960 -0.014 0.000 0.216 94 G C 1.148 176.345 174.900 0.495 0.000 1.171 94 G CA 1.200 46.661 45.100 0.603 0.000 0.775 94 G HN 0.450 nan 8.290 nan 0.000 0.543 95 D N 0.258 120.868 120.400 0.350 0.000 2.117 95 D HA -0.095 4.536 4.640 -0.014 0.000 0.197 95 D C 2.304 178.749 176.300 0.243 0.000 0.987 95 D CA 0.921 55.082 54.000 0.269 0.000 0.829 95 D CB -0.205 40.728 40.800 0.221 0.000 0.961 95 D HN 0.294 nan 8.370 nan 0.000 0.460 96 E N 0.295 120.651 120.200 0.260 0.000 2.072 96 E HA -0.156 4.185 4.350 -0.014 0.000 0.191 96 E C 2.090 178.848 176.600 0.262 0.000 0.985 96 E CA 0.475 57.012 56.400 0.228 0.000 0.801 96 E CB -0.393 29.447 29.700 0.232 0.000 0.750 96 E HN 0.345 nan 8.360 nan 0.000 0.452 97 F N 1.575 121.644 119.950 0.199 0.000 2.134 97 F HA -0.132 4.383 4.527 -0.019 0.000 0.299 97 F C 2.085 177.977 175.800 0.154 0.000 1.097 97 F CA 1.676 59.790 58.000 0.191 0.000 1.264 97 F CB 0.116 39.269 39.000 0.254 0.000 1.001 97 F HN 0.011 nan 8.300 nan 0.000 0.479 98 E N 0.524 120.804 120.200 0.132 0.000 2.107 98 E HA -0.147 4.194 4.350 -0.014 0.000 0.191 98 E C 2.308 178.863 176.600 -0.075 0.000 0.982 98 E CA 1.125 57.497 56.400 -0.046 0.000 0.809 98 E CB -0.180 29.627 29.700 0.177 0.000 0.756 98 E HN 0.469 nan 8.360 nan 0.000 0.459 99 L N 0.529 121.758 121.223 0.011 0.000 2.056 99 L HA -0.156 4.176 4.340 -0.014 0.000 0.207 99 L C 2.727 179.575 176.870 -0.037 0.000 1.078 99 L CA 1.153 55.995 54.840 0.003 0.000 0.749 99 L CB -0.190 41.895 42.059 0.042 0.000 0.901 99 L HN 0.080 nan 8.230 nan 0.000 0.433 100 R N -0.091 120.382 120.500 -0.045 0.000 2.057 100 R HA -0.050 4.282 4.340 -0.014 0.000 0.224 100 R C 2.196 178.422 176.300 -0.125 0.000 1.136 100 R CA 1.225 57.295 56.100 -0.051 0.000 0.968 100 R CB -0.173 30.131 30.300 0.006 0.000 0.863 100 R HN 0.243 nan 8.270 nan 0.000 0.433 101 A N 0.550 123.212 122.820 -0.264 0.000 2.021 101 A HA 0.065 4.376 4.320 -0.014 0.000 0.216 101 A C 0.917 178.303 177.584 -0.330 0.000 1.163 101 A CA 0.541 52.373 52.037 -0.341 0.000 0.676 101 A CB -0.066 18.572 19.000 -0.603 0.000 0.818 101 A HN 0.481 nan 8.150 nan 0.000 0.453 102 R N -1.485 118.822 120.500 -0.322 0.000 3.387 102 R HA -0.182 4.149 4.340 -0.014 0.000 0.254 102 R C 0.051 176.189 176.300 -0.271 0.000 1.006 102 R CA 0.836 56.799 56.100 -0.228 0.000 0.677 102 R CB -1.684 28.538 30.300 -0.129 0.000 1.063 102 R HN 0.560 nan 8.270 nan 0.000 0.453 103 R N 0.216 120.442 120.500 -0.456 0.000 2.401 103 R HA 0.245 4.577 4.340 -0.014 0.000 0.299 103 R C 1.045 177.109 176.300 -0.393 0.000 1.064 103 R CA 0.860 56.634 56.100 -0.542 0.000 1.000 103 R CB 0.624 30.353 30.300 -0.951 0.000 0.973 103 R HN 0.274 nan 8.270 nan 0.000 0.438 104 A N 4.686 127.389 122.820 -0.195 0.000 2.169 104 A HA 0.106 4.418 4.320 -0.014 0.000 0.212 104 A C 0.183 177.885 177.584 0.196 0.000 1.153 104 A CA 0.110 52.153 52.037 0.010 0.000 0.756 104 A CB -0.519 18.501 19.000 0.034 0.000 0.813 104 A HN 0.904 nan 8.150 nan 0.000 0.471 105 F N -0.702 119.313 119.950 0.109 0.000 3.090 105 F HA -0.260 4.256 4.527 -0.017 0.000 0.282 105 F C 1.619 177.481 175.800 0.104 0.000 0.923 105 F CA 0.538 58.605 58.000 0.111 0.000 0.977 105 F CB -2.584 36.578 39.000 0.270 0.000 0.954 105 F HN 0.151 nan 8.300 nan 0.000 0.695 106 S N -0.507 115.303 115.700 0.184 0.000 2.387 106 S HA -0.227 4.234 4.470 -0.014 0.000 0.230 106 S C 1.816 176.489 174.600 0.122 0.000 1.035 106 S CA 1.641 59.923 58.200 0.137 0.000 1.014 106 S CB -0.087 63.156 63.200 0.072 0.000 0.836 106 S HN 0.584 nan 8.310 nan 0.000 0.466 107 D N 0.740 121.196 120.400 0.092 0.000 2.123 107 D HA -0.031 4.601 4.640 -0.014 0.000 0.200 107 D C 1.764 178.098 176.300 0.057 0.000 0.976 107 D CA 0.789 54.823 54.000 0.056 0.000 0.831 107 D CB -0.125 40.687 40.800 0.019 0.000 0.974 107 D HN 0.234 nan 8.370 nan 0.000 0.469 108 L N 1.100 122.361 121.223 0.065 0.000 2.044 108 L HA -0.101 4.230 4.340 -0.014 0.000 0.205 108 L C 2.855 179.823 176.870 0.164 0.000 1.075 108 L CA 1.570 56.412 54.840 0.003 0.000 0.747 108 L CB -1.537 40.354 42.059 -0.281 0.000 0.903 108 L HN 0.124 nan 8.230 nan 0.000 0.435 109 T N -3.560 111.165 114.554 0.286 0.000 2.788 109 T HA -0.179 4.162 4.350 -0.014 0.000 0.268 109 T C 2.091 176.899 174.700 0.180 0.000 1.044 109 T CA 1.454 63.715 62.100 0.267 0.000 1.139 109 T CB -0.702 68.319 68.868 0.255 0.000 0.867 109 T HN 0.361 nan 8.240 nan 0.000 0.454 110 S N 1.392 117.186 115.700 0.157 0.000 2.402 110 S HA -0.142 4.320 4.470 -0.014 0.000 0.229 110 S C 2.259 176.965 174.600 0.178 0.000 1.021 110 S CA 0.840 59.135 58.200 0.158 0.000 0.974 110 S CB -0.632 62.639 63.200 0.119 0.000 0.800 110 S HN 0.659 nan 8.310 nan 0.000 0.484 111 Q N 0.260 120.121 119.800 0.102 0.000 2.119 111 Q HA 0.085 4.417 4.340 -0.014 0.000 0.201 111 Q C 2.274 178.219 176.000 -0.092 0.000 0.972 111 Q CA 1.311 57.143 55.803 0.049 0.000 0.847 111 Q CB -0.260 28.476 28.738 -0.004 0.000 0.903 111 Q HN 0.525 nan 8.270 nan 0.000 0.433 112 L N 0.704 121.879 121.223 -0.081 0.000 2.068 112 L HA -0.104 4.228 4.340 -0.014 0.000 0.204 112 L C 0.389 176.949 176.870 -0.516 0.000 1.076 112 L CA 0.999 55.718 54.840 -0.200 0.000 0.753 112 L CB -0.555 41.532 42.059 0.048 0.000 0.910 112 L HN 0.619 nan 8.230 nan 0.000 0.439 113 H N -0.376 118.756 119.070 0.104 0.000 2.415 113 H HA -0.241 4.306 4.556 -0.015 0.000 0.323 113 H C 0.088 175.473 175.328 0.096 0.000 1.035 113 H CA 0.212 56.313 56.048 0.089 0.000 1.098 113 H CB -2.723 27.079 29.762 0.068 0.000 1.575 113 H HN 0.421 nan 8.280 nan 0.000 0.387 114 I N 2.097 122.756 120.570 0.147 0.000 2.752 114 I HA 0.022 4.184 4.170 -0.014 0.000 0.289 114 I C 0.983 177.190 176.117 0.151 0.000 1.197 114 I CA 1.364 62.756 61.300 0.153 0.000 1.432 114 I CB 0.518 38.611 38.000 0.154 0.000 1.359 114 I HN 0.710 nan 8.210 nan 0.000 0.571 115 T N 3.598 118.248 114.554 0.160 0.000 2.838 115 T HA 0.513 4.854 4.350 -0.014 0.000 0.292 115 T C -2.353 172.410 174.700 0.104 0.000 1.113 115 T CA -1.401 60.769 62.100 0.117 0.000 1.008 115 T CB 1.632 70.574 68.868 0.122 0.000 1.259 115 T HN 0.281 nan 8.240 nan 0.000 0.520 116 P HA 0.204 nan 4.420 nan 0.000 0.242 116 P C 1.273 178.626 177.300 0.088 0.000 1.197 116 P CA 0.299 63.429 63.100 0.050 0.000 0.765 116 P CB -0.357 31.352 31.700 0.015 0.000 0.936 117 G N -1.166 107.700 108.800 0.109 0.000 2.838 117 G HA2 -0.039 3.913 3.960 -0.014 0.000 0.210 117 G HA3 -0.039 3.913 3.960 -0.014 0.000 0.210 117 G C 0.479 175.474 174.900 0.159 0.000 1.153 117 G CA 0.167 45.338 45.100 0.118 0.000 0.778 117 G HN 0.173 nan 8.290 nan 0.000 0.539 118 T N 1.681 116.361 114.554 0.210 0.000 2.916 118 T HA 0.492 4.834 4.350 -0.014 0.000 0.303 118 T C 0.424 175.323 174.700 0.331 0.000 1.025 118 T CA 0.235 62.484 62.100 0.247 0.000 1.142 118 T CB 1.490 70.557 68.868 0.331 0.000 0.947 118 T HN 0.324 nan 8.240 nan 0.000 0.544 119 A N 2.284 125.186 122.820 0.136 0.000 2.294 119 A HA 0.532 4.844 4.320 -0.014 0.000 0.330 119 A C 0.806 178.199 177.584 -0.319 0.000 1.133 119 A CA -0.834 51.256 52.037 0.088 0.000 0.836 119 A CB 0.314 19.351 19.000 0.061 0.000 1.190 119 A HN 0.941 nan 8.150 nan 0.000 0.492 120 Y N 0.807 120.785 120.300 -0.536 0.000 2.151 120 Y HA -0.356 4.187 4.550 -0.011 0.000 0.284 120 Y C 2.579 178.220 175.900 -0.432 0.000 1.166 120 Y CA 2.935 60.437 58.100 -0.997 0.000 1.163 120 Y CB -0.304 37.816 38.460 -0.568 0.000 0.974 120 Y HN 0.832 nan 8.280 nan 0.000 0.511 121 Q N -0.933 118.746 119.800 -0.202 0.000 2.152 121 Q HA -0.207 4.125 4.340 -0.014 0.000 0.206 121 Q C 2.159 178.007 176.000 -0.254 0.000 0.985 121 Q CA 2.209 57.901 55.803 -0.184 0.000 0.863 121 Q CB -0.748 27.975 28.738 -0.024 0.000 0.904 121 Q HN 0.370 nan 8.270 nan 0.000 0.422 122 S N 0.534 116.088 115.700 -0.243 0.000 2.371 122 S HA -0.080 4.382 4.470 -0.014 0.000 0.224 122 S C 1.421 175.887 174.600 -0.222 0.000 1.029 122 S CA 0.964 59.050 58.200 -0.192 0.000 0.978 122 S CB -0.419 62.697 63.200 -0.140 0.000 0.833 122 S HN 0.487 nan 8.310 nan 0.000 0.466 123 F N 2.596 122.218 119.950 -0.546 0.000 2.095 123 F HA -0.142 4.380 4.527 -0.008 0.000 0.298 123 F C 2.378 177.935 175.800 -0.405 0.000 1.104 123 F CA 1.903 59.624 58.000 -0.464 0.000 1.232 123 F CB -0.357 38.200 39.000 -0.739 0.000 0.987 123 F HN 0.210 nan 8.300 nan 0.000 0.475 124 E N -0.293 119.621 120.200 -0.476 0.000 2.085 124 E HA -0.277 4.065 4.350 -0.014 0.000 0.194 124 E C 2.251 178.729 176.600 -0.203 0.000 0.994 124 E CA 1.412 57.626 56.400 -0.311 0.000 0.801 124 E CB -0.279 29.218 29.700 -0.338 0.000 0.743 124 E HN 0.601 nan 8.360 nan 0.000 0.453 125 Q N -0.102 119.571 119.800 -0.211 0.000 2.119 125 Q HA -0.116 4.216 4.340 -0.014 0.000 0.201 125 Q C 2.288 178.177 176.000 -0.185 0.000 0.972 125 Q CA 1.228 56.938 55.803 -0.154 0.000 0.847 125 Q CB 0.263 28.926 28.738 -0.125 0.000 0.903 125 Q HN 0.243 nan 8.270 nan 0.000 0.433 126 V N -0.167 119.599 119.914 -0.246 0.000 2.323 126 V HA -0.201 3.910 4.120 -0.014 0.000 0.244 126 V C 2.231 178.090 176.094 -0.392 0.000 1.041 126 V CA 1.255 63.391 62.300 -0.274 0.000 1.025 126 V CB -0.307 31.386 31.823 -0.218 0.000 0.656 126 V HN 0.153 nan 8.190 nan 0.000 0.451 127 V N 0.574 120.163 119.914 -0.542 0.000 2.490 127 V HA -0.270 3.841 4.120 -0.014 0.000 0.250 127 V C 2.068 177.996 176.094 -0.276 0.000 1.061 127 V CA 2.163 64.090 62.300 -0.621 0.000 1.064 127 V CB -1.114 30.060 31.823 -1.081 0.000 0.670 127 V HN 0.641 nan 8.190 nan 0.000 0.461 128 N N 0.004 118.628 118.700 -0.127 0.000 2.192 128 N HA -0.233 4.499 4.740 -0.014 0.000 0.188 128 N C 1.688 177.163 175.510 -0.058 0.000 1.013 128 N CA 1.379 54.442 53.050 0.023 0.000 0.863 128 N CB -0.129 38.326 38.487 -0.053 0.000 0.990 128 N HN 0.636 nan 8.380 nan 0.000 0.430 129 E N 0.791 120.892 120.200 -0.164 0.000 2.204 129 E HA -0.148 4.194 4.350 -0.014 0.000 0.195 129 E C 1.748 178.192 176.600 -0.259 0.000 0.990 129 E CA 0.586 56.876 56.400 -0.183 0.000 0.821 129 E CB -0.080 29.508 29.700 -0.188 0.000 0.750 129 E HN 0.455 nan 8.360 nan 0.000 0.477 130 L N -0.293 120.684 121.223 -0.410 0.000 2.275 130 L HA -0.103 4.229 4.340 -0.014 0.000 0.215 130 L C 1.021 177.388 176.870 -0.838 0.000 1.119 130 L CA 0.728 55.171 54.840 -0.661 0.000 0.790 130 L CB -0.044 41.432 42.059 -0.970 0.000 0.919 130 L HN 0.102 nan 8.230 nan 0.000 0.443 131 F N -1.257 118.601 119.950 -0.155 0.000 2.850 131 F HA 0.237 4.760 4.527 -0.008 0.000 0.306 131 F C 1.847 177.558 175.800 -0.149 0.000 1.162 131 F CA -0.364 57.537 58.000 -0.164 0.000 1.327 131 F CB -0.312 38.582 39.000 -0.176 0.000 0.953 131 F HN -0.204 nan 8.300 nan 0.000 0.507 132 R N 0.145 120.609 120.500 -0.060 0.000 2.193 132 R HA -0.088 4.244 4.340 -0.014 0.000 0.229 132 R C 0.402 176.676 176.300 -0.043 0.000 1.110 132 R CA 1.123 57.192 56.100 -0.051 0.000 0.988 132 R CB -0.032 30.225 30.300 -0.070 0.000 0.871 132 R HN 0.173 nan 8.270 nan 0.000 0.458 133 D N -0.409 119.961 120.400 -0.050 0.000 2.463 133 D HA 0.193 4.824 4.640 -0.014 0.000 0.224 133 D C 0.468 176.739 176.300 -0.049 0.000 1.174 133 D CA 0.486 54.458 54.000 -0.046 0.000 0.829 133 D CB 0.700 41.469 40.800 -0.051 0.000 0.993 133 D HN 0.311 nan 8.370 nan 0.000 0.497 134 G N -0.101 108.680 108.800 -0.031 0.000 2.796 134 G HA2 -0.216 3.736 3.960 -0.014 0.000 0.571 134 G HA3 -0.216 3.736 3.960 -0.014 0.000 0.571 134 G C -0.301 174.541 174.900 -0.097 0.000 1.370 134 G CA -0.694 44.365 45.100 -0.068 0.000 0.856 134 G HN 0.109 nan 8.290 nan 0.000 0.538 135 V N 2.218 121.912 119.914 -0.367 0.000 2.607 135 V HA 0.599 4.710 4.120 -0.014 0.000 0.289 135 V C 0.828 176.185 176.094 -1.229 0.000 1.053 135 V CA 0.390 62.291 62.300 -0.665 0.000 0.996 135 V CB 1.011 32.214 31.823 -1.034 0.000 0.995 135 V HN 1.147 nan 8.190 nan 0.000 0.476 136 N N 1.329 119.474 118.700 -0.925 0.000 2.972 136 N HA 0.272 5.004 4.740 -0.014 0.000 0.262 136 N C 0.134 175.298 175.510 -0.577 0.000 1.478 136 N CA -1.002 51.384 53.050 -1.107 0.000 0.841 136 N CB 1.162 39.428 38.487 -0.368 0.000 1.512 136 N HN 0.412 nan 8.380 nan 0.000 0.548 137 W N -0.123 121.190 121.300 0.023 0.000 2.338 137 W HA -0.009 4.642 4.660 -0.013 0.000 0.304 137 W C 2.388 179.082 176.519 0.291 0.000 1.212 137 W CA 0.925 58.464 57.345 0.324 0.000 1.264 137 W CB -0.487 29.322 29.460 0.580 0.000 1.142 137 W HN 0.808 nan 8.180 nan 0.000 0.512 138 G N 0.315 109.372 108.800 0.428 0.000 2.422 138 G HA2 -0.200 3.751 3.960 -0.014 0.000 0.218 138 G HA3 -0.200 3.751 3.960 -0.014 0.000 0.218 138 G C 1.484 176.435 174.900 0.086 0.000 1.140 138 G CA 0.704 45.971 45.100 0.278 0.000 0.775 138 G HN 0.214 nan 8.290 nan 0.000 0.545 139 R N -0.316 120.207 120.500 0.037 0.000 2.119 139 R HA 0.206 4.537 4.340 -0.014 0.000 0.222 139 R C 2.466 178.837 176.300 0.118 0.000 1.088 139 R CA 0.477 56.519 56.100 -0.097 0.000 0.984 139 R CB -0.269 29.869 30.300 -0.271 0.000 0.884 139 R HN 0.348 nan 8.270 nan 0.000 0.447 140 I N 0.301 121.051 120.570 0.300 0.000 2.226 140 I HA -0.274 3.887 4.170 -0.014 0.000 0.245 140 I C 2.128 178.549 176.117 0.506 0.000 1.100 140 I CA 1.210 62.787 61.300 0.463 0.000 1.374 140 I CB -0.218 38.027 38.000 0.408 0.000 1.057 140 I HN -0.041 nan 8.210 nan 0.000 0.413 141 V N 0.925 121.024 119.914 0.309 0.000 2.343 141 V HA -0.292 3.820 4.120 -0.014 0.000 0.247 141 V C 2.699 178.755 176.094 -0.063 0.000 1.051 141 V CA 1.951 64.340 62.300 0.148 0.000 1.036 141 V CB -1.032 30.855 31.823 0.108 0.000 0.654 141 V HN 0.504 nan 8.190 nan 0.000 0.451 142 A N -0.166 122.490 122.820 -0.275 0.000 1.933 142 A HA -0.251 4.060 4.320 -0.014 0.000 0.218 142 A C 2.109 179.685 177.584 -0.014 0.000 1.175 142 A CA 2.038 53.880 52.037 -0.326 0.000 0.628 142 A CB -0.735 18.121 19.000 -0.240 0.000 0.814 142 A HN 0.585 nan 8.150 nan 0.000 0.444 143 F N -0.278 119.615 119.950 -0.096 0.000 2.095 143 F HA -0.195 4.322 4.527 -0.017 0.000 0.298 143 F C 1.864 177.588 175.800 -0.127 0.000 1.104 143 F CA 1.881 59.831 58.000 -0.083 0.000 1.232 143 F CB -0.500 38.551 39.000 0.086 0.000 0.987 143 F HN 0.193 nan 8.300 nan 0.000 0.475 144 F N 0.260 119.975 119.950 -0.392 0.000 2.126 144 F HA -0.197 4.321 4.527 -0.015 0.000 0.299 144 F C 3.071 178.488 175.800 -0.639 0.000 1.096 144 F CA 1.886 59.369 58.000 -0.861 0.000 1.255 144 F CB -1.205 37.065 39.000 -1.218 0.000 0.997 144 F HN 0.138 nan 8.300 nan 0.000 0.479 145 S N -0.319 115.384 115.700 0.006 0.000 2.368 145 S HA -0.240 4.222 4.470 -0.014 0.000 0.224 145 S C 2.105 176.870 174.600 0.275 0.000 1.029 145 S CA 1.114 59.569 58.200 0.424 0.000 0.988 145 S CB -0.754 62.885 63.200 0.731 0.000 0.838 145 S HN 0.319 nan 8.310 nan 0.000 0.462 146 F N 2.406 122.190 119.950 -0.277 0.000 2.065 146 F HA 0.008 4.531 4.527 -0.006 0.000 0.298 146 F C 2.285 177.902 175.800 -0.305 0.000 1.112 146 F CA 1.735 59.323 58.000 -0.687 0.000 1.212 146 F CB -1.153 37.217 39.000 -1.049 0.000 0.975 146 F HN 0.277 nan 8.300 nan 0.000 0.476 147 G N -0.728 107.822 108.800 -0.416 0.000 2.432 147 G HA2 -0.157 3.795 3.960 -0.014 0.000 0.219 147 G HA3 -0.157 3.795 3.960 -0.014 0.000 0.219 147 G C 1.947 176.751 174.900 -0.159 0.000 1.135 147 G CA 0.645 45.518 45.100 -0.378 0.000 0.767 147 G HN 0.671 nan 8.290 nan 0.000 0.550 148 G N 1.234 110.073 108.800 0.065 0.000 2.440 148 G HA2 -0.010 3.941 3.960 -0.014 0.000 0.218 148 G HA3 -0.010 3.941 3.960 -0.014 0.000 0.218 148 G C 2.053 176.986 174.900 0.054 0.000 1.154 148 G CA 1.588 46.804 45.100 0.194 0.000 0.767 148 G HN 0.628 nan 8.290 nan 0.000 0.552 149 A N 0.206 123.052 122.820 0.043 0.000 1.902 149 A HA 0.063 4.374 4.320 -0.014 0.000 0.217 149 A C 2.354 179.869 177.584 -0.115 0.000 1.181 149 A CA 1.525 53.575 52.037 0.021 0.000 0.623 149 A CB -0.441 18.671 19.000 0.185 0.000 0.818 149 A HN 0.319 nan 8.150 nan 0.000 0.443 150 L N -0.436 120.610 121.223 -0.296 0.000 2.083 150 L HA -0.155 4.177 4.340 -0.014 0.000 0.209 150 L C 2.643 179.412 176.870 -0.168 0.000 1.083 150 L CA 1.346 56.023 54.840 -0.273 0.000 0.752 150 L CB -1.058 40.763 42.059 -0.396 0.000 0.899 150 L HN 0.531 nan 8.230 nan 0.000 0.433 151 C N -1.955 117.257 119.300 -0.146 0.000 2.413 151 C HA -0.172 4.280 4.460 -0.014 0.000 0.277 151 C C 2.765 177.636 174.990 -0.198 0.000 1.228 151 C CA 0.964 59.909 59.018 -0.121 0.000 1.731 151 C CB -0.768 26.948 27.740 -0.040 0.000 2.042 151 C HN 0.393 nan 8.230 nan 0.000 0.468 152 V N 0.642 120.416 119.914 -0.233 0.000 2.287 152 V HA -0.246 3.866 4.120 -0.014 0.000 0.248 152 V C 2.324 178.255 176.094 -0.271 0.000 1.053 152 V CA 2.160 64.207 62.300 -0.423 0.000 1.027 152 V CB -0.787 30.862 31.823 -0.291 0.000 0.646 152 V HN 0.605 nan 8.190 nan 0.000 0.447 153 E N -0.011 120.112 120.200 -0.129 0.000 2.085 153 E HA -0.200 4.142 4.350 -0.014 0.000 0.194 153 E C 2.419 178.983 176.600 -0.061 0.000 0.994 153 E CA 1.636 58.002 56.400 -0.057 0.000 0.801 153 E CB -0.232 29.457 29.700 -0.018 0.000 0.743 153 E HN 0.516 nan 8.360 nan 0.000 0.453 154 S N 0.214 115.861 115.700 -0.088 0.000 2.368 154 S HA -0.139 4.323 4.470 -0.014 0.000 0.225 154 S C 2.176 176.734 174.600 -0.070 0.000 1.030 154 S CA 0.947 59.104 58.200 -0.072 0.000 0.999 154 S CB -0.140 63.001 63.200 -0.098 0.000 0.844 154 S HN 0.069 nan 8.310 nan 0.000 0.459 155 V N 2.333 122.179 119.914 -0.114 0.000 2.295 155 V HA -0.180 3.932 4.120 -0.014 0.000 0.246 155 V C 1.970 178.070 176.094 0.010 0.000 1.049 155 V CA 1.835 64.094 62.300 -0.068 0.000 1.024 155 V CB -0.716 31.021 31.823 -0.143 0.000 0.648 155 V HN 0.364 nan 8.190 nan 0.000 0.447 156 D N 0.005 120.405 120.400 -0.000 0.000 2.263 156 D HA -0.121 4.510 4.640 -0.014 0.000 0.208 156 D C 1.970 178.293 176.300 0.039 0.000 0.971 156 D CA 1.021 55.058 54.000 0.061 0.000 0.867 156 D CB -0.183 40.654 40.800 0.063 0.000 0.929 156 D HN 0.435 nan 8.370 nan 0.000 0.492 157 K N 0.592 121.003 120.400 0.017 0.000 2.417 157 K HA 0.035 4.346 4.320 -0.014 0.000 0.196 157 K C -0.115 176.493 176.600 0.013 0.000 1.023 157 K CA -0.028 56.270 56.287 0.019 0.000 1.122 157 K CB 0.574 33.086 32.500 0.020 0.000 0.850 157 K HN -0.118 nan 8.250 nan 0.000 0.521 158 E N 0.005 120.212 120.200 0.010 0.000 2.389 158 E HA -0.229 4.113 4.350 -0.014 0.000 0.243 158 E C -0.444 176.150 176.600 -0.009 0.000 1.154 158 E CA 0.978 57.380 56.400 0.003 0.000 0.723 158 E CB -1.460 28.244 29.700 0.006 0.000 1.261 158 E HN 0.431 nan 8.360 nan 0.000 0.390 159 M N -0.098 119.491 119.600 -0.019 0.000 3.080 159 M HA 0.114 4.585 4.480 -0.014 0.000 0.288 159 M C 1.433 177.697 176.300 -0.059 0.000 1.224 159 M CA -0.067 55.214 55.300 -0.032 0.000 0.787 159 M CB 0.676 33.263 32.600 -0.022 0.000 1.368 159 M HN -0.028 nan 8.290 nan 0.000 0.511 160 Q N 0.803 120.567 119.800 -0.060 0.000 2.291 160 Q HA -0.123 4.208 4.340 -0.014 0.000 0.206 160 Q C 1.958 177.889 176.000 -0.114 0.000 0.976 160 Q CA 1.614 57.367 55.803 -0.083 0.000 0.875 160 Q CB 0.216 28.913 28.738 -0.069 0.000 0.927 160 Q HN 0.734 nan 8.270 nan 0.000 0.450 161 V N -1.840 118.012 119.914 -0.104 0.000 2.546 161 V HA -0.239 3.872 4.120 -0.014 0.000 0.254 161 V C 1.850 177.846 176.094 -0.163 0.000 1.076 161 V CA 1.468 63.694 62.300 -0.124 0.000 1.087 161 V CB -0.714 31.051 31.823 -0.095 0.000 0.674 161 V HN 0.304 nan 8.190 nan 0.000 0.470 162 L N -0.462 120.661 121.223 -0.166 0.000 2.376 162 L HA -0.024 4.308 4.340 -0.014 0.000 0.219 162 L C 2.587 179.297 176.870 -0.266 0.000 1.133 162 L CA 0.696 55.393 54.840 -0.239 0.000 0.816 162 L CB -0.414 41.528 42.059 -0.195 0.000 0.933 162 L HN 0.254 nan 8.230 nan 0.000 0.449 163 V N -0.031 119.766 119.914 -0.194 0.000 2.287 163 V HA -0.306 3.805 4.120 -0.014 0.000 0.248 163 V C 2.652 178.700 176.094 -0.078 0.000 1.053 163 V CA 2.252 64.475 62.300 -0.129 0.000 1.027 163 V CB -0.639 31.113 31.823 -0.119 0.000 0.646 163 V HN 0.662 nan 8.190 nan 0.000 0.447 164 S N 0.054 115.644 115.700 -0.184 0.000 2.423 164 S HA -0.221 4.240 4.470 -0.014 0.000 0.231 164 S C 2.045 176.554 174.600 -0.151 0.000 1.014 164 S CA 1.408 59.555 58.200 -0.088 0.000 0.965 164 S CB -0.474 62.613 63.200 -0.189 0.000 0.785 164 S HN 0.567 nan 8.310 nan 0.000 0.495 165 R N 0.905 121.197 120.500 -0.347 0.000 2.075 165 R HA 0.141 4.473 4.340 -0.014 0.000 0.232 165 R C 2.146 177.875 176.300 -0.952 0.000 1.126 165 R CA 1.484 57.185 56.100 -0.666 0.000 0.963 165 R CB -0.417 29.392 30.300 -0.817 0.000 0.858 165 R HN 0.484 nan 8.270 nan 0.000 0.435 166 I N 0.567 120.709 120.570 -0.714 0.000 2.361 166 I HA -0.218 3.944 4.170 -0.014 0.000 0.251 166 I C 2.411 178.361 176.117 -0.278 0.000 1.133 166 I CA 1.192 62.159 61.300 -0.556 0.000 1.413 166 I CB -0.209 37.600 38.000 -0.318 0.000 1.073 166 I HN 0.273 nan 8.210 nan 0.000 0.424 167 A N -0.412 122.336 122.820 -0.120 0.000 1.930 167 A HA -0.207 4.104 4.320 -0.014 0.000 0.217 167 A C 2.474 180.044 177.584 -0.023 0.000 1.175 167 A CA 1.974 53.991 52.037 -0.033 0.000 0.627 167 A CB -0.691 18.348 19.000 0.065 0.000 0.815 167 A HN 0.405 nan 8.150 nan 0.000 0.443 168 S N -1.634 114.027 115.700 -0.065 0.000 2.387 168 S HA -0.147 4.315 4.470 -0.014 0.000 0.226 168 S C 1.773 176.455 174.600 0.137 0.000 1.026 168 S CA 1.314 59.515 58.200 0.002 0.000 0.972 168 S CB -0.469 62.705 63.200 -0.043 0.000 0.814 168 S HN 0.656 nan 8.310 nan 0.000 0.477 169 W N 1.536 122.770 121.300 -0.110 0.000 2.381 169 W HA 0.159 4.811 4.660 -0.013 0.000 0.301 169 W C 2.442 179.028 176.519 0.112 0.000 1.205 169 W CA 0.342 57.639 57.345 -0.080 0.000 1.285 169 W CB -1.155 27.909 29.460 -0.660 0.000 1.133 169 W HN 0.384 nan 8.180 nan 0.000 0.521 170 M N -0.366 119.382 119.600 0.246 0.000 2.132 170 M HA -0.117 4.355 4.480 -0.014 0.000 0.263 170 M C 2.313 178.873 176.300 0.433 0.000 1.065 170 M CA 1.935 57.495 55.300 0.433 0.000 1.122 170 M CB -0.694 31.952 32.600 0.077 0.000 1.365 170 M HN -0.069 nan 8.290 nan 0.000 0.411 171 A N -0.283 122.677 122.820 0.235 0.000 1.930 171 A HA -0.133 4.179 4.320 -0.014 0.000 0.217 171 A C 2.159 179.842 177.584 0.165 0.000 1.175 171 A CA 2.101 54.243 52.037 0.174 0.000 0.627 171 A CB -1.087 17.967 19.000 0.089 0.000 0.815 171 A HN 0.425 nan 8.150 nan 0.000 0.443 172 T N -1.689 112.964 114.554 0.165 0.000 2.746 172 T HA -0.168 4.174 4.350 -0.014 0.000 0.267 172 T C 1.808 176.605 174.700 0.163 0.000 1.039 172 T CA 1.781 63.916 62.100 0.057 0.000 1.142 172 T CB -0.387 68.391 68.868 -0.150 0.000 0.866 172 T HN 0.572 nan 8.240 nan 0.000 0.444 173 Y N 1.253 121.744 120.300 0.318 0.000 2.220 173 Y HA 0.014 4.555 4.550 -0.015 0.000 0.291 173 Y C 2.091 178.006 175.900 0.026 0.000 1.129 173 Y CA 0.644 58.941 58.100 0.328 0.000 1.161 173 Y CB -0.430 38.390 38.460 0.600 0.000 0.997 173 Y HN 0.084 nan 8.280 nan 0.000 0.522 174 L N 0.862 122.226 121.223 0.234 0.000 1.994 174 L HA -0.234 4.098 4.340 -0.014 0.000 0.208 174 L C 1.663 178.518 176.870 -0.024 0.000 1.071 174 L CA 2.335 57.190 54.840 0.025 0.000 0.745 174 L CB -1.286 40.881 42.059 0.180 0.000 0.892 174 L HN 0.271 nan 8.230 nan 0.000 0.431 175 N N -0.819 117.881 118.700 0.001 0.000 2.166 175 N HA -0.205 4.526 4.740 -0.014 0.000 0.186 175 N C 1.449 176.874 175.510 -0.142 0.000 1.019 175 N CA 1.189 54.205 53.050 -0.057 0.000 0.856 175 N CB -0.125 38.321 38.487 -0.069 0.000 0.993 175 N HN 0.496 nan 8.380 nan 0.000 0.426 176 D N -0.053 120.208 120.400 -0.232 0.000 2.085 176 D HA -0.104 4.528 4.640 -0.014 0.000 0.199 176 D C 1.499 177.524 176.300 -0.457 0.000 0.981 176 D CA 1.394 55.157 54.000 -0.396 0.000 0.834 176 D CB 0.043 40.479 40.800 -0.608 0.000 0.992 176 D HN 0.284 nan 8.370 nan 0.000 0.457 177 H N -1.046 117.769 119.070 -0.426 0.000 2.639 177 H HA 0.269 4.819 4.556 -0.011 0.000 0.267 177 H C 1.780 176.823 175.328 -0.474 0.000 0.958 177 H CA 0.265 55.992 56.048 -0.535 0.000 1.221 177 H CB 0.919 30.106 29.762 -0.958 0.000 1.446 177 H HN 0.195 nan 8.280 nan 0.000 0.512 178 L N -0.129 120.913 121.223 -0.302 0.000 2.445 178 L HA 0.049 4.380 4.340 -0.014 0.000 0.207 178 L C 2.398 179.179 176.870 -0.147 0.000 1.053 178 L CA 0.298 54.955 54.840 -0.304 0.000 0.841 178 L CB 0.123 41.959 42.059 -0.373 0.000 1.074 178 L HN 0.006 nan 8.230 nan 0.000 0.479 179 E N 1.306 121.443 120.200 -0.106 0.000 2.147 179 E HA -0.206 4.136 4.350 -0.014 0.000 0.199 179 E C -0.813 175.741 176.600 -0.076 0.000 1.005 179 E CA 1.811 58.170 56.400 -0.068 0.000 0.810 179 E CB -0.955 28.727 29.700 -0.031 0.000 0.736 179 E HN 0.239 nan 8.360 nan 0.000 0.460 180 P HA -0.110 nan 4.420 nan 0.000 0.216 180 P C 0.818 178.076 177.300 -0.070 0.000 1.153 180 P CA 1.447 64.510 63.100 -0.063 0.000 0.848 180 P CB -0.309 31.360 31.700 -0.052 0.000 0.787 181 W N 0.196 121.361 121.300 -0.225 0.000 2.379 181 W HA -0.110 4.545 4.660 -0.008 0.000 0.307 181 W C 2.037 178.364 176.519 -0.319 0.000 1.200 181 W CA 1.185 58.371 57.345 -0.265 0.000 1.297 181 W CB -0.783 28.487 29.460 -0.316 0.000 1.140 181 W HN -0.231 nan 8.180 nan 0.000 0.507 182 I N 0.601 121.104 120.570 -0.113 0.000 2.118 182 I HA -0.420 3.741 4.170 -0.014 0.000 0.241 182 I C 2.628 178.561 176.117 -0.307 0.000 1.070 182 I CA 1.479 62.598 61.300 -0.303 0.000 1.327 182 I CB -0.744 37.056 38.000 -0.334 0.000 1.034 182 I HN 0.069 nan 8.210 nan 0.000 0.405 183 Q N 0.154 119.825 119.800 -0.215 0.000 2.124 183 Q HA -0.252 4.080 4.340 -0.014 0.000 0.202 183 Q C 2.059 177.937 176.000 -0.203 0.000 0.977 183 Q CA 1.503 57.215 55.803 -0.151 0.000 0.850 183 Q CB -0.376 28.308 28.738 -0.089 0.000 0.901 183 Q HN 0.495 nan 8.270 nan 0.000 0.429 184 E N 0.906 120.926 120.200 -0.300 0.000 2.204 184 E HA -0.088 4.254 4.350 -0.014 0.000 0.194 184 E C 0.731 177.092 176.600 -0.399 0.000 0.989 184 E CA 0.822 57.031 56.400 -0.319 0.000 0.824 184 E CB 0.069 29.562 29.700 -0.344 0.000 0.756 184 E HN 0.227 nan 8.360 nan 0.000 0.477 185 N N -0.765 117.591 118.700 -0.573 0.000 2.273 185 N HA 0.150 4.881 4.740 -0.014 0.000 0.231 185 N C 0.114 175.553 175.510 -0.119 0.000 1.134 185 N CA 0.614 53.354 53.050 -0.517 0.000 0.856 185 N CB 1.358 39.129 38.487 -1.194 0.000 1.068 185 N HN 0.287 nan 8.380 nan 0.000 0.510 186 G N 0.223 108.978 108.800 -0.076 0.000 2.163 186 G HA2 -0.141 3.811 3.960 -0.014 0.000 0.213 186 G HA3 -0.141 3.811 3.960 -0.014 0.000 0.213 186 G C 0.513 175.455 174.900 0.069 0.000 0.991 186 G CA 0.089 45.202 45.100 0.022 0.000 0.653 186 G HN 0.684 nan 8.290 nan 0.000 0.518 187 G N -1.374 107.458 108.800 0.054 0.000 2.752 187 G HA2 -0.170 3.781 3.960 -0.014 0.000 0.234 187 G HA3 -0.170 3.781 3.960 -0.014 0.000 0.234 187 G C 0.732 175.717 174.900 0.141 0.000 1.367 187 G CA 0.519 45.651 45.100 0.053 0.000 0.879 187 G HN 1.029 nan 8.290 nan 0.000 0.563 188 W N -0.274 121.149 121.300 0.204 0.000 2.424 188 W HA 0.042 4.694 4.660 -0.014 0.000 0.264 188 W C 2.245 178.829 176.519 0.109 0.000 1.229 188 W CA 0.900 58.341 57.345 0.160 0.000 1.208 188 W CB -0.006 29.504 29.460 0.083 0.000 1.127 188 W HN 0.551 nan 8.180 nan 0.000 0.588 189 D N -0.811 119.746 120.400 0.261 0.000 2.144 189 D HA -0.134 4.498 4.640 -0.014 0.000 0.200 189 D C 2.075 178.426 176.300 0.085 0.000 0.978 189 D CA 1.673 55.766 54.000 0.155 0.000 0.833 189 D CB -0.715 40.149 40.800 0.107 0.000 0.961 189 D HN 0.051 nan 8.370 nan 0.000 0.470 190 T N 0.400 114.989 114.554 0.059 0.000 2.821 190 T HA -0.111 4.230 4.350 -0.014 0.000 0.267 190 T C 1.659 176.192 174.700 -0.279 0.000 1.046 190 T CA 0.387 62.462 62.100 -0.042 0.000 1.139 190 T CB -0.385 68.534 68.868 0.086 0.000 0.871 190 T HN 0.106 nan 8.240 nan 0.000 0.454 191 F N 2.177 121.772 119.950 -0.591 0.000 2.065 191 F HA -0.211 4.307 4.527 -0.016 0.000 0.298 191 F C 2.229 177.944 175.800 -0.142 0.000 1.112 191 F CA 1.190 58.810 58.000 -0.634 0.000 1.212 191 F CB -0.646 38.163 39.000 -0.319 0.000 0.975 191 F HN -0.081 nan 8.300 nan 0.000 0.476 192 V N 0.432 120.384 119.914 0.062 0.000 2.332 192 V HA -0.335 3.776 4.120 -0.014 0.000 0.248 192 V C 2.020 178.066 176.094 -0.080 0.000 1.055 192 V CA 2.217 64.522 62.300 0.008 0.000 1.038 192 V CB -0.834 31.041 31.823 0.088 0.000 0.651 192 V HN 0.323 nan 8.190 nan 0.000 0.450 193 D N -0.085 120.262 120.400 -0.088 0.000 2.218 193 D HA -0.081 4.551 4.640 -0.014 0.000 0.204 193 D C 2.007 178.218 176.300 -0.149 0.000 0.976 193 D CA 1.112 55.058 54.000 -0.091 0.000 0.853 193 D CB -0.019 40.743 40.800 -0.064 0.000 0.939 193 D HN 0.376 nan 8.370 nan 0.000 0.481 194 L N -1.477 119.600 121.223 -0.245 0.000 2.298 194 L HA 0.008 4.340 4.340 -0.014 0.000 0.209 194 L C 1.637 178.244 176.870 -0.438 0.000 1.084 194 L CA 0.570 55.210 54.840 -0.333 0.000 0.816 194 L CB -0.016 41.782 42.059 -0.436 0.000 0.967 194 L HN 0.016 nan 8.230 nan 0.000 0.460 195 Y N -0.213 119.822 120.300 -0.442 0.000 2.607 195 Y HA 0.287 4.828 4.550 -0.016 0.000 0.276 195 Y C 1.819 177.578 175.900 -0.235 0.000 1.117 195 Y CA -0.010 57.853 58.100 -0.395 0.000 1.273 195 Y CB -0.072 37.955 38.460 -0.721 0.000 1.282 195 Y HN -0.017 nan 8.280 nan 0.000 0.514 196 G N 0.000 108.772 108.800 -0.047 0.000 5.446 196 G HA2 0.000 3.952 3.960 -0.014 0.000 0.244 196 G HA3 0.000 3.952 3.960 -0.014 0.000 0.244 196 G CA 0.000 45.091 45.100 -0.015 0.000 0.502 196 G HN 0.000 nan 8.290 nan 0.000 0.925